3-(3-fluorophenyl)-N-(1H-indol-5-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 520985
• 分子式: C19H15FN4O
• 平均质量: 334.3470032
• 单一同位素质量: 334.12298934
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1cc2c([nH]cc2)cc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H15FN4O/c20-15-3-1-2-14(9-15)18-16(11-23-24-18)19(25)22-10-12-4-5-17-13(8-12)6-7-21-17/h1-9,11,21H,10H2,(H,22,25)(H,23,24)
• InChIKey: NZSGCDPQTGVKNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-(1H-indol-5-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-(1H-indol-5-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-(1H-indol-5-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.668252
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.3507066
• LogD (pH = 7.4): 3.3484406
• Log P: 3.3507588
• 摩尔折射率: 94.4002 cm^3
• 极化性: 37.21571 Å^3
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.02
• LOG S: -4.22
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4